About N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide
N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide (PubChem CID 25024177) has the molecular formula C31H37FN8O3
and a molecular weight of 588.69 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide.
Molecular Properties
| Compound Name | N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide |
|---|
| PubChem CID | 25024177 |
|---|
| Molecular Formula | C31H37FN8O3 |
|---|
| Molecular Weight | 588.69 g/mol |
|---|
| Exact Mass | 588.30 |
|---|
| IUPAC Name | N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide |
|---|
| SMILES | CN(C)CCN(C)C(=O)c1ccc(Nc2nc(NC3CCC4(CC3)OCCO4)nc3c2ncn3-c2cccc(F)c2)cc1 |
|---|
| InChI | InChI=1S/C31H37FN8O3/c1-38(2)15-16-39(3)29(41)21-7-9-23(10-8-21)34-27-26-28(40(20-33-26)25-6-4-5-22(32)19-25)37-30(36-27)35-24-11-13-31(14-12-24)42-17-18-43-31/h4-10,19-20,24H,11-18H2,1-3H3,(H2,34,35,36,37) |
|---|
| InChIKey | IKHVCESNZNCODX-UHFFFAOYSA-N |
|---|
| XLogP | 4.43 |
|---|
| TPSA | 109.67 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 588.69 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Analyze N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide (CID 25024177) is N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide is CN(C)CCN(C)C(=O)c1ccc(Nc2nc(NC3CCC4(CC3)OCCO4)nc3c2ncn3-c2cccc(F)c2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide?
The InChIKey is IKHVCESNZNCODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-38(2)15-16-39(3)29(41)21-7-9-23(10-8-21)34-27-26-28(40(20-33-26)25-6-4-5-22(32)19-25)37-30(36-27)35-24-11-13-31(14-12-24)42-17-18-43-31/h4-10,19-20,24H,11-18H2,1-3H3,(H2,34,35,36,37).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide?
N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide has a molecular weight of 588.69 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-[[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-9-(3-fluorophenyl)purin-6-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 25024177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).